(Q42579668)

3 November 2017

Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization (English)

1 reference

3 November 2017

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26328834%20AND%20SRC:MED&resulttype=core&format=json

1 June 2020

2

Marcus Elstner

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26328834%20AND%20SRC:MED&resulttype=core&format=json

1 June 2020

3

Qiang Cui

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26328834%20AND%20SRC:MED&resulttype=core&format=json

1 June 2020

language of work or name

English

0 references

publication date

1 August 2015

1 reference

Journal of Chemical Physics

3 November 2017

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26328834%20AND%20SRC:MED&resulttype=core&format=json

1 June 2020

volume

143

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26328834%20AND%20SRC:MED&resulttype=core&format=json

1 June 2020

issue

8

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26328834%20AND%20SRC:MED&resulttype=core&format=json

1 June 2020

page(s)

084123

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describes a project that uses

1 June 2020

Bayes' theorem

1 reference

18 June 2022

https://europepmc.org/article/PMC/4552706

inferred from PubMed Central ID database lookup

cites work

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Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes

28 May 2018

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Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods

28 May 2018

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Parametrization and Benchmark of DFTB3 for Organic Molecules

28 May 2018

1 reference

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A Critical Assessment of Two-Body and Three-Body Interactions in Water

28 May 2018

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Assessing the Accuracy of Density Functional and Semiempirical Wave Function Methods for Water Nanoparticles: Comparing Binding and Relative Energies of (H2O)16 and (H2O)17 to CCSD(T) Results

28 May 2018

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Enhanced semiempirical QM methods for biomolecular interactions

28 May 2018

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Multipolar Ewald methods, 2: applications using a quantum mechanical force field

28 May 2018

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Recent Advances in Polarizable Force Fields for Macromolecules: Microsecond Simulations of Proteins Using the Classical Drude Oscillator Model

28 May 2018

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Molecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based models

28 May 2018

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A third-generation dispersion and third-generation hydrogen bonding corrected PM6 method: PM6-D3H+.

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Density functional tight binding: values of semi-empirical methods in an ab initio era.

28 May 2018

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Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications

28 May 2018

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The accuracy of quantum chemical methods for large noncovalent complexes.

28 May 2018

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Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry

28 May 2018

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Polarized Molecular Orbital Model Chemistry. II. The PMO Method

28 May 2018

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Polarized Molecular Orbital Model Chemistry. I. Ab Initio Foundations

28 May 2018

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DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB).

28 May 2018

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Extended polarization in third-order SCC-DFTB from chemical-potential equalization

28 May 2018

1 reference

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28 May 2018

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Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

28 May 2018

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Low-Cost Quantum Chemical Methods for Noncovalent Interactions.

28 May 2018

1 reference

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Accurate hydrogen bond energies within the density functional tight binding method.

16 August 2018

1 reference

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Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections.

16 August 2018

1 reference

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Benchmark interaction energies for biologically relevant noncovalent complexes containing divalent sulfur.

16 August 2018

1 reference

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Effect of the damping function in dispersion corrected density functional theory.

16 August 2018

1 reference

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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

Basis set consistent revision of the S22 test set of noncovalent interaction energies.

16 August 2018

1 reference

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QCRNA 1.0: a database of quantum calculations for RNA catalysis

16 August 2018

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Ground states of molecules. 38. The MNDO method. Approximations and parameters

16 August 2018

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Density-functional expansion methods: Grand challenges

21 January 2018

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Information Theory and Statistical Mechanics

21 January 2018

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An invariant form for the prior probability in estimation problems

21 January 2018

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Equation of State Calculations by Fast Computing Machines

21 January 2018

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Further analysts of the data by akaike' s information criterion and the finite corrections

21 January 2018

1 reference

Unifying the derivations for the Akaike and corrected Akaike information criteria

21 January 2018

1 reference

CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

21 January 2018

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Molpro: a general-purpose quantum chemistry program package

21 January 2018

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Benchmarking Semiempirical Methods for Thermochemistry, Kinetics, and Noncovalent Interactions: OMx Methods Are Almost As Accurate and Robust As DFT-GGA Methods for Organic Molecules

21 January 2018

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Extension of MNDO to d Orbitals: Parameters and Results for the Second-Row Elements and for the Zinc Group

21 January 2018

1 reference

A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods

21 January 2018

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A halogen-bonding correction for the semiempirical PM6 method

21 January 2018

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Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules

21 January 2018

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Benchmarking Quantum Chemical Methods for the Calculation of Molecular Dipole Moments and Polarizabilities

21 January 2018

1 reference

Improvement of semiempirical response properties with charge-dependent response density

21 January 2018

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12 December 2020

Charge-dependent model for many-body polarization, exchange, and dispersion interactions in hybrid quantum mechanical/molecular mechanical calculations

1 reference

12 December 2020

Self-consistent polarization neglect of diatomic differential overlap: application to water clusters

1 reference

12 December 2020

Semiempirical Self-Consistent Polarization Description of Bulk Water, the Liquid−Vapor Interface, and Cubic Ice

1 reference

12 December 2020

Communication: The effect of dispersion corrections on the melting temperature of liquid water

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12 December 2020

A density functional tight binding model with an extended basis set and three-body repulsion for hydrogen under extreme thermodynamic conditions

1 reference

12 December 2020

Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon

1 reference

12 December 2020

Identifiers

DOI

10.1063/1.4929335

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26328834%20AND%20SRC:MED&resulttype=core&format=json

1 June 2020

1 reference

0 references

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26328834%20AND%20SRC:MED&resulttype=core&format=json

1 June 2020

PubMed publication ID

26328834

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26328834%20AND%20SRC:MED&resulttype=core&format=json